4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)

C38H26N4O8 — CID 139052083

IUPAC4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
SMILESN#Cc1ccccc1/C=C/c1cc[nH+]cc1.N#Cc1ccccc1/C=C/c1cc[nH+]cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C14H10N2.C10H6O8/c2*15-11-14-4-2-1-3-13(14)6-5-12-7-9-16-10-8-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*6-5+;
InChIKeyZIYBEHFMOFKNEN-PJJNIZFLSA-N
MW666.65 g/mol
LogP2.90
Rot. Bonds8

About 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)

4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) (PubChem CID 139052083) has the molecular formula C38H26N4O8 and a molecular weight of 666.65 g/mol. Its IUPAC name is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile).

Molecular Properties

Compound Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
PubChem CID139052083
Molecular FormulaC38H26N4O8
Molecular Weight666.65 g/mol
Exact Mass666.18
IUPAC Name4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
SMILESN#Cc1ccccc1/C=C/c1cc[nH+]cc1.N#Cc1ccccc1/C=C/c1cc[nH+]cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O
InChIInChI=1S/2C14H10N2.C10H6O8/c2*15-11-14-4-2-1-3-13(14)6-5-12-7-9-16-10-8-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*6-5+;
InChIKeyZIYBEHFMOFKNEN-PJJNIZFLSA-N
XLogP2.90
TPSA230.72 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500666.65
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

Benzene-1,2,3-tricarboxylic acid;4-pyridin-4-ylpyridine
CID 71413251
2,6-Diphenylterephthalic acid;4-pyridin-4-ylpyridine
CID 86226986
N,N'-bis(3-pyridylmethyl)pyromellitic diimide
CID 129856980
2-Methylpyridinium 2-carboxybenzoate-benzene-1,2-dicarboxylic acid (2/1)
CID 139048730
5-(3,5-Dicarboxyphenyl)benzene-1,3-dicarboxylic acid;bis(4-(2-pyridin-4-ylethyl)pyridine)
CID 139051405
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-(2,4-dichlorophenyl)ethenyl]pyridin-1-ium)
CID 139052080
bis(4-[(E)-2-(4-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052081
bis(4-[(E)-2-(3-bromophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052082
bis(4-[(E)-2-(2-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052084
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(4-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)
CID 139052085
bis(4-[(E)-2-(3-chlorophenyl)ethenyl]pyridin-1-ium);4,6-dicarboxybenzene-1,3-dicarboxylate
CID 139052086
2,2'-Bipyridinium salt of benzene-1,2,4,5-tetracarboxylic acid
CID 139055226

Frequently Asked Questions

What is the IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)?
The IUPAC name of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) (CID 139052083) is 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile).
What is the SMILES notation for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)?
The canonical SMILES for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) is N#Cc1ccccc1/C=C/c1cc[nH+]cc1.N#Cc1ccccc1/C=C/c1cc[nH+]cc1.O=C([O-])c1cc(C(=O)[O-])c(C(=O)O)cc1C(=O)O.
What is the InChIKey of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)?
The InChIKey is ZIYBEHFMOFKNEN-PJJNIZFLSA-N. The full InChI is InChI=1S/2C14H10N2.C10H6O8/c2*15-11-14-4-2-1-3-13(14)6-5-12-7-9-16-10-8-12;11-7(12)3-1-4(8(13)14)6(10(17)18)2-5(3)9(15)16/h2*1-10H;1-2H,(H,11,12)(H,13,14)(H,15,16)(H,17,18)/b2*6-5+;.
What are the key properties of 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile)?
4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) has a molecular weight of 666.65 g/mol, XLogP of 2.90, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dicarboxybenzene-1,3-dicarboxylate;bis(2-[(E)-2-pyridin-1-ium-4-ylethenyl]benzonitrile) is sourced from PubChem (CID 139052083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).